Near degeneracy and pseudo Jahn-Teller effects in mixed-valence ladders: the phase transition in NaV2_2O5_5

We analyze the electronic structure of a mixed-valence ladder system. We find that structural anisotropy and complex electron correlations lead to on-rung charge localization and insulating character. Charge fluctuations within the rung of the ladder interact strongly to the lattice degrees of freedom, which gives rise to large pseudo Jahn--Teller effects. The phase transition in NaV$_2$O$_5$ should be driven by this kind of mechanism.Comment: 5 pages, 2 figures, 1 table, submitted to PR

Spectral Density of the Two-Impurity Anderson Model

We investigate static and dynamical ground-state properties of the two-impurity Anderson model at half filling in the limit of vanishing impurity separation using the dynamical density-matrix renormalization group method. In the weak-coupling regime, we find a quantum phase transition as function of inter-impurity hopping driven by the charge degrees of freedom. For large values of the local Coulomb repulsion, the transition is driven instead by a competition between local and non-local magnetic correlations. We find evidence that, in contrast to the usual phenomenological picture, it seems to be the bare effective exchange interactions which trigger the observed transition.Comment: 18 pages, 6 figures, submitted to J. Phys.:Condens. Matte

Study of Apollo water impact. Volume 8 - Unsymmetric shells of revolution analysis Final report

Numerical analysis of static, and dynamic shell response to water impact load

Spin-orbit excitation energies, anisotropic exchange, and magnetic phases of honeycomb RuCl3

Using quantum chemistry calculations we shed fresh light on the electronic structure and magnetic properties of RuCl3, a proposed realization of the honeycomb Kitaev spin model. It is found that the nearest-neighbor Kitaev exchange K is weaker than in 5d5 Ir oxides but still larger than other effective spin couplings. The electronic-structure computations also indicate a ferromagnetic K in the halide, which is supported by a detailed analysis of the field-dependent magnetization. From exact-diagonalization calculations for extended Kitaev-Heisenberg Hamiltonians we additionally find that a transition from zigzag order to a spin-liquid ground state can be induced in RuCl3 with external magnetic field

Basic properties of three-leg Heisenberg tube

We study three-leg antiferromagnetic Heisenberg model with the periodic boundary conditions in the rung direction. Since the rungs form regular triangles, spin frustration is induced. We use the density-matrix renormalization group method to investigate the ground state. We find that the spin excitations are always gapped to remove the spin frustration as long as the rung coupling is nonzero. We also visibly confirm spin-Peierls dimerization order in the leg direction. Both the spin gap and the dimerization order are basically enhanced as the rung coupling increases.Comment: 4 pages, 2 figure

Structural Modification and Metamagnetic Anomaly in the Ordered State of CeOs2Al10

A caged compound CeOs2Al10, crystallizing in the orthorhombic YbFe2Al10-type structure, undergoes a mysterious phase transition at T_0=29 K. We report the results of electron diffraction, magnetization, and magnetoresistance for single crystals. Superlattice reflections characterized by a wave vector q = (0, -2/3, 2/3) observed at 15 K indicate a structural modification in the ordered state. Activation-type behavior of the electrical resistivity along the three principal axes below 50 K suggests gap opening in the conduction band. The magnetic susceptibility \chi = M/B is highly anisotropic, \chi_a>\chi_c>\chi_b, all of which sharply decrease on cooling below T_0. Furthermore, a metamagnetic anomaly in the magnetization and a step in the magnetoresistance occur at B=6-8 T only when the magnetic field is applied parallel to the orthorhombic c axis. However, T_0 hardly changes under magnetic fields up to 14 T, irrespective of the field direction. By using these data, we present a B-T phase diagram and discuss several scenarios for the mysterious transition.Comment: 6 pages, 7 figures, accepted for publication in Phys. Rev.

A Model Study of the Low-Energy Charge Dynamics of NaV_2O_5

An exact-diagonalization technique on small clusters is used to calculate the dynamical density correlation functions of the dimerized t-J chain and coupled anisotropic t-J ladders (trellis lattice) at quarter filling, i.e., the systems regarded as a network of pairs (dimers or rungs) of sites coupled weakly via the hopping and exchange interactions. We thereby demonstrate that the intersite Coulomb repulsions between the pairs induce a low-energy collective mode in the charge excitations of the systems where the internal charge degrees of freedom of the pairs play an essential role. Implications to the electronic states of NaV_2O_5, i.e., fluctuations of the valence state of V ions and phase transition as a charge ordering, are discussed.Comment: 4 pages, 4 gif figures. Hardcopies of figures (or the entire manuscript) can be obtained by e-mail request to [email protected]

Optical Conductivity of the Trellis-Lattice t-J Model: Charge Fluctuations in NaV_2O_5

Optical conductivity of the trellis lattice t-J model at quarter filling is calculated by an exact-diagonalization technique on small clusters, whereby the valence state of V ions of NaV_2O_5 is considered. We show that the experimental features at \sim 1 eV, including peak positions, presence of shoulders, and anisotropic spectral weight, can be reproduced in reasonable range of parameter values, only by assuming that the system is in the charge disproportionated ground state. Possible reconciliation with experimental data suggesting the presence of uniform ladders at T>T_c is discussed.Comment: 4 pages, 4 gif figures. Minor revisions have been made. Hardcopies of figures (or the entire manuscript) can be obtained by e-mail request to [email protected]

Electron correlations and bond-length fluctuations in copper oxides: from Zhang--Rice singlets to correlation bags

We perform first principles, multiconfiguration calculations on clusters including several CuO$_6$ octahedra and study the ground-state electron distribution and electron--lattice couplings when holes are added to the undoped $d^9 p^6$ configuration. We find that the so-called Zhang--Rice state on a single CuO$_4$ plaquette is nearly degenerate with a state whose leading configuration is of the form Cu $d^9$-- O $p^5$-- Cu $d^9$. A strong coupling between the electronic and nuclear motion gives rise to large inter-site charge transfer effects for half-breathing displacements of the oxygen ions. Under the assumption of charge segregation into alternating hole-free and hole-rich stripes of Goodenough \cite{jbg_02,jbg_03}, our results seem to support the vibronic mechanism and the traveling charge-density wave model from Refs.\cite{jbg_02,jbg_03} for the superconductivity in copper oxides.Comment: submitted to Phys. Rev.

Frustrated spin chain physics near the Majumdar-Ghosh point in szenicsite Cu3_3(MoO4_4)(OH)4_4

In this joint experimental and theoretical work magnetic properties of the Cu$^{2+}$ mineral szenicsite Cu$_3$(MoO$_4$)(OH)$_4$ are investigated. This compound features isolated triple chains in its crystal structure, where the central chain involves an edge-sharing geometry of the CuO$_4$ plaquettes, while the two side chains feature a corner-sharing zig-zag geometry. The magnetism of the side chains can be described in terms of antiferromagnetic dimers with a coupling larger than 200 K. The central chain was found to be a realization of the frustrated antiferromagnetic $J_1$-$J_2$ chain model with $J_1\simeq 68$ K and a sizable second-neighbor coupling $J_2$. The central and side chains are nearly decoupled owing to interchain frustration. Therefore, the low-temperature behavior of szenicsite should be entirely determined by the physics of the central frustrated $J_1$-$J_2$ chain. Our heat-capacity measurements reveal an accumulation of entropy at low temperatures and suggest a proximity of the system to the Majumdar-Ghosh point of the antiferromagnetic $J_1$-$J_2$ spin chain, $J_2/J_1=0.5$